Publications by authors named "Troy D Loeffler"

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Active and Transfer Learning of High-Dimensional Neural Network Potentials for Transition Metals.
Bilvin Varughese, Sukriti Manna, Troy D Loeffler, Rohit Batra, Mathew J Cherukara

ACS Appl Mater Interfaces· April 2024

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Correction: Accelerating copolymer inverse design using monte carlo tree search.
Tarak K Patra, Troy D Loeffler, Subramanian K R S Sankaranarayanan

Nanoscale· October 2023

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Machine learning overcomes human bias in the discovery of self-assembling peptides.
Rohit Batra, Troy D Loeffler, Henry Chan, Srilok Srinivasan, Honggang Cui

Nat Chem· December 2022

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Multi-reward Reinforcement Learning Based Bond-Order Potential to Study Strain-Assisted Phase Transitions in Phosphorene.
Aditya Koneru, Rohit Batra, Sukriti Manna, Troy D Loeffler, Henry Chan

J Phys Chem Lett· February 2022

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Learning in continuous action space for developing high dimensional potential energy models.
Sukriti Manna, Troy D Loeffler, Rohit Batra, Suvo Banik, Henry Chan

Nat Commun· January 2022

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Retraction of "Promoting Noncovalent Intermolecular Interactions Using a C60 Core Particle in Aqueous PC60s-Covered Colloids for Ultraefficient Photoinduced Particle Activity".
Yu Jin Kim, Troy D Loeffler, Zhaowei Chen, Subramanian K R S Sankaranarayanan

ACS Appl Mater Interfaces· September 2021

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Learning with Delayed Rewards-A Case Study on Inverse Defect Design in 2D Materials.
Suvo Banik, Troy David Loeffler, Rohit Batra, Harpal Singh, Mathew J Cherukara

ACS Appl Mater Interfaces· August 2021

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Accelerating copolymer inverse design using monte carlo tree search.
Tarak K Patra, Troy D Loeffler, Subramanian K R S Sankaranarayanan

Nanoscale· December 2020

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Promoting Noncovalent Intermolecular Interactions Using a C Core Particle in Aqueous PC60s-Covered Colloids for Ultraefficient Photoinduced Particle Activity.
Yu Jin Kim, Troy D Loeffler, Zhaowei Chen, Subramanian K R S Sankaranarayanan

ACS Appl Mater Interfaces· October 2019

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"Teamwork Makes the Dream Work": Tribal Competition Evolutionary Search as a Surrogate for Free-Energy-Based Structural Predictions.
Troy D Loeffler, Henry Chan, Stephen Gray, Subramanian K R S Sankaranarayanan

J Phys Chem A· May 2019

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Machine learning coarse grained models for water.
Henry Chan, Mathew J Cherukara, Badri Narayanan, Troy D Loeffler, Chris Benmore

Nat Commun· January 2019

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Configurational-Bias Monte Carlo Back-Mapping Algorithm for Efficient and Rapid Conversion of Coarse-Grained Water Structures into Atomistic Models.
Troy D Loeffler, Henry Chan, Badri Narayanan, Mathew J Cherukara, Stephen Gray

J Phys Chem B· July 2018

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Improving the Efficiency of Configurational-Bias Monte Carlo: Extension of the Jacobian-Gaussian Scheme to Interior Sections of Cyclic and Polymeric Molecules.
Aliasghar Sepehri, Troy D Loeffler, Bin Chen

J Chem Theory Comput· September 2017

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Improving the Efficiency of Configurational-Bias Monte Carlo: A Jacobian-Gaussian Scheme for Generating Bending Angle Trials for Linear and Branched Molecules.
Aliasghar Sepehri, Troy D Loeffler, Bin Chen

J Chem Theory Comput· April 2017

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Improved Monte Carlo Scheme for Efficient Particle Transfer in Heterogeneous Systems in the Grand Canonical Ensemble: Application to Vapor-Liquid Nucleation.
Troy D Loeffler, Aliasghar Sepehri, Bin Chen

J Chem Theory Comput· September 2015

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Improving the efficiency of configurational-bias Monte Carlo: a density-guided method for generating bending angle trials for linear and branched molecules.
Aliasghar Sepehri, Troy D Loeffler, Bin Chen

J Chem Phys· August 2014

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Surface induced nucleation of a Lennard-Jones system on an implicit surface at sub-freezing temperatures: a comparison with the classical nucleation theory.
Troy D Loeffler, Bin Chen

J Chem Phys· December 2013

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Vapor-liquid nucleation in two dimensions: on the intriguing sign switch of the errors of the classical nucleation theory.
Troy D Loeffler, David E Henderson, Bin Chen

J Chem Phys· November 2012

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